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2,4,6-TNT晶体电子结构的密度泛函理论研究
  • ISSN号：0490-6756
  • 期刊名称：四川大学学报(自然科学版)
  • 时间：0
  • 页码：514-518
  • 语言：中文
  • 分类：O561.1[理学—原子与分子物理;理学—物理]
  • 作者机构：[1]四川大学物理科学与技术学院,成都610064, [2]四川大学原子与分子物理研究所,成都610065
  • 相关基金：国家自然科学基金（10676025）
  • 相关项目：高温高压下炸药RDX和HMX初始反应动力学过程研究
作者： 程新路|卓全录|安广文|吕宜超|张红|
关键词： 2, 4, 6-三硝基甲苯, 电子结构, 能带, PDOS, 2,4,6-trinitrotoluene, electronic structure, bands of energy, PDOS
中文摘要：

采用密度泛函理论（DFT）对2，4，6-三硝基甲苯（TNT）晶体的分子结构及电子结构进行了理论研究，探讨了TNT晶体的分子结构以及费米能附近的能带结构和原子的投影态密度（PDOS），并分析了TNT分子间的相互作用以及分子内和分子间的氢键作用．同时还利用Gaussian98程序包对单个TNT分子结构进行了B3P86／6—31g^＊＊水平的优化计算，分析了单个TNT分子和晶体中TNT分子的差异．

英文摘要：

Theoretical study on molecular and electronic structure of 2, 4, 6-trinitrotoluene （TNT） crystal is carried out based on density function theory（DFT）. The TNT crystalline structure and the bands structure near Fermi energy and projected density of state（PDOS） have been investigated, and the intra-and intermolecular hydrogen bonds and other interaction have been analysed. Further more the single molecular structure is optimized used Gaussian98 procedure at B3P86/6-31g^＊＊ level, and the structure difference of molecular structure in single form and in crystal is discussed.

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高温高压下炸药RDX和HMX初始反应动力学过程研究
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期刊信息
  • 《四川大学学报：自然科学版》
  • 中国科技核心期刊
  • 主管单位:国家教育部
  • 主办单位:四川大学
  • 主编：刘应明
  • 地址：成都九眼桥望江路29号
  • 邮编：610064
  • 邮箱：
  • 电话：028-85410393 85412393
  • 国际标准刊号：ISSN：0490-6756
  • 国内统一刊号：ISSN：51-1595/N
  • 邮发代号:62-127
  • 获奖情况:
  • 国家“双效”期刊,四川省十佳科技期刊,教育部全国高校优秀学报二等奖（1995，1999）,四川省科技优秀期刊一等奖（1996，2000）
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  • 被引量:10542